 &control
    calculation  = 'scf'
    restart_mode = 'from_scratch',
    prefix       = 'CrI3'
    pseudo_dir   = '../../pseudo/'
    outdir       = './'
    tstress      = .true.
    tprnfor      = .true.
 /
 &system
    ibrav       = 0, 
    celldm(1)   = 14.5533, 
    nat         = 8, 
    ntyp        = 2,
    ecutwfc     = 30.0,
    ecutrho     = 240.0,
    occupations = 'fixed',
    nspin       = 2,
    tot_magnetization = 6.00
    nbnd              = 42
 /
 &electrons
    conv_thr =  1.d-13
    mixing_beta = 0.5
    startingpot = 'file'
    startingwfc = 'file'
 /
ATOMIC_SPECIES
Cr     51.996    Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
I     126.9045   I.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {alat}
Cr     0.4458363   0.2574037   1.7155805  
Cr     0.0000000   0.0000000   1.7136430  
I      0.5791904   0.5157057   1.9176218  
I      0.6028554   0.0127646   1.9176218  
I      0.1554631   0.2437407   1.9176218  
I      0.3124822   0.5139090   1.5116017  
I      0.7346535   0.2446390   1.5116017  
I      0.2903732   0.0136630   1.5116017
CELL_PARAMETERS {alat}
 0.8916725510     0.0000000000    0.0000000000
-0.4458362755     0.7722110811    0.0000000000
 0.0000000000     0.0000000000    1.4000000000
K_POINTS {automatic}
 2 2 1 0 0 0
HUBBARD {atomic}
U Cr-3d 1.0
